(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223609
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12O/C(=C\c3cc(OC)ccc3)/C(=O)c2ccc(c1CN1CCN(CC1)C)O
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCN(CC1)C)O
• InChI: InChI=1S/C22H24N2O4/c1-23-8-10-24(11-9-23)14-18-19(25)7-6-17-21(26)20(28-22(17)18)13-15-4-3-5-16(12-15)27-2/h3-7,12-13,25H,8-11,14H2,1-2H3/b20-13-
• InChIKey: AFDBINWOZFXCMV-MOSHPQCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164279519
• PubChem CID: 7243305

CALCULATED PROPERTIES

• Acid pKa: 7.5448112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7983084
• LogD (pH = 7.4): 1.6586424
• Log P: 1.7005037
• Molar Refractivity: 110.0832 cm^3
• Polarizability: 41.76006 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds